(E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate

C93H75F13N22O8 — CID 157197165

About (E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate

(E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate (PubChem CID 157197165) has the molecular formula C93H75F13N22O8 and a molecular weight of 1875.74 g/mol. Its IUPAC name is (E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate.

Molecular Properties

• Compound Name: (E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate
• PubChem CID: 157197165
• Molecular Formula: C93H75F13N22O8
• Molecular Weight: 1875.74 g/mol
• Exact Mass: 1874.59
• IUPAC Name: (E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate
• SMILES: Cc1cc(-c2ncn(/C=C(/C(=O)O)c3ccncc3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(=O)O)c3cncc(F)c3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(N)=O)c3cncc(F)c3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3ccncc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(F)nc3F)n2)c1
• InChI: InChI=1S/C21H22N4O2.C18H13F4N5O.C18H12F4N4O2.C18H13F3N4O2.C18H15F2N5O/c1-14(2)27-21(26)19(17-5-7-22-8-6-17)12-25-13-23-20(24-25)18-10-15(3)9-16(4)11-18;1-10-2-11(4-13(3-10)18(20,21)22)17-25-9-27(26-17)8-15(16(23)28)12-5-14(19)7-24-6-12;1-10-2-11(4-13(3-10)18(20,21)22)16-24-9-26(25-16)8-15(17(27)28)12-5-14(19)7-23-6-12;1-11-6-13(8-14(7-11)18(19,20)21)16-23-10-25(24-16)9-15(17(26)27)12-2-4-22-5-3-12;1-10-5-11(2)7-12(6-10)18-22-9-25(24-18)8-14(17(21)26)13-3-4-15(19)23-16(13)20/h5-14H,1-4H3;2-9H,1H3,(H2,23,28);2-9H,1H3,(H,27,28);2-10H,1H3,(H,26,27);3-9H,1-2H3,(H2,21,26)/b19-12+;2*15-8+;15-9+;14-8+
• InChIKey: AQJNYNZFBGVWNR-RFBIGNETSA-N
• XLogP: 17.55
• TPSA: 405.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1875.74
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate?

The IUPAC name of (E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate (CID 157197165) is (E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate.

What is the SMILES notation for (E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate?

The canonical SMILES for (E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate is Cc1cc(-c2ncn(/C=C(/C(=O)O)c3ccncc3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(=O)O)c3cncc(F)c3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(N)=O)c3cncc(F)c3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3ccncc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(F)nc3F)n2)c1.

What is the InChIKey of (E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate?

The InChIKey is AQJNYNZFBGVWNR-RFBIGNETSA-N. The full InChI is InChI=1S/C21H22N4O2.C18H13F4N5O.C18H12F4N4O2.C18H13F3N4O2.C18H15F2N5O/c1-14(2)27-21(26)19(17-5-7-22-8-6-17)12-25-13-23-20(24-25)18-10-15(3)9-16(4)11-18;1-10-2-11(4-13(3-10)18(20,21)22)17-25-9-27(26-17)8-15(16(23)28)12-5-14(19)7-24-6-12;1-10-2-11(4-13(3-10)18(20,21)22)16-24-9-26(25-16)8-15(17(27)28)12-5-14(19)7-23-6-12;1-11-6-13(8-14(7-11)18(19,20)21)16-23-10-25(24-16)9-15(17(26)27)12-2-4-22-5-3-12;1-10-5-11(2)7-12(6-10)18-22-9-25(24-18)8-14(17(21)26)13-3-4-15(19)23-16(13)20/h5-14H,1-4H3;2-9H,1H3,(H2,23,28);2-9H,1H3,(H,27,28);2-10H,1H3,(H,26,27);3-9H,1-2H3,(H2,21,26)/b19-12+;2*15-8+;15-9+;14-8+.

What are the key properties of (E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate?

(E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate has a molecular weight of 1875.74 g/mol, XLogP of 17.55, 21 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate is sourced from PubChem (CID 157197165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).